REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hd7_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSHMRRLQQT QAQVDEVVDI MRVNVDKVLE RDQKLSELDD RADALQAGAS DATA SEQUENCE QFETSAAKLK RKYWWKNLKM MIILGVICAI ILIIIIVYFS T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 26 G C 0.000 174.959 174.900 0.098 0.000 0.946 26 G CA 0.000 45.145 45.100 0.076 0.000 0.502 27 S N 0.754 116.540 115.700 0.142 0.000 2.489 27 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 27 S C 1.250 175.879 174.600 0.049 0.000 0.995 27 S CA 0.356 58.601 58.200 0.075 0.000 0.934 27 S CB -0.233 62.992 63.200 0.041 0.000 0.771 27 S HN 0.493 nan 8.310 nan 0.000 0.522 28 H N -0.066 119.003 119.070 -0.000 0.000 2.832 28 H HA 0.299 4.854 4.556 -0.000 0.000 0.297 28 H C 0.996 176.324 175.328 -0.000 0.000 1.103 28 H CA 0.402 56.450 56.048 -0.000 0.000 1.201 28 H CB -0.026 29.736 29.762 -0.000 0.000 1.291 28 H HN 0.189 nan 8.280 nan 0.000 0.614 29 M N -1.704 117.943 119.600 0.078 0.000 1.957 29 M HA 0.140 4.620 4.480 -0.000 0.000 0.281 29 M C 1.511 177.823 176.300 0.020 0.000 1.076 29 M CA 0.420 55.748 55.300 0.046 0.000 1.083 29 M CB 0.674 33.301 32.600 0.045 0.000 1.933 29 M HN -0.088 nan 8.290 nan 0.000 0.667 30 R N 0.306 120.814 120.500 0.013 0.000 2.090 30 R HA 0.119 4.459 4.340 -0.000 0.000 0.228 30 R C 1.919 178.211 176.300 -0.014 0.000 1.110 30 R CA 1.100 57.200 56.100 -0.000 0.000 0.973 30 R CB -0.363 29.936 30.300 -0.001 0.000 0.869 30 R HN 0.412 nan 8.270 nan 0.000 0.440 31 R N 0.343 120.825 120.500 -0.031 0.000 2.091 31 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 31 R C 2.372 178.655 176.300 -0.028 0.000 1.136 31 R CA 1.184 57.255 56.100 -0.048 0.000 0.959 31 R CB -0.343 29.898 30.300 -0.099 0.000 0.856 31 R HN 0.173 nan 8.270 nan 0.000 0.437 32 L N 0.234 121.449 121.223 -0.014 0.000 2.109 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 32 L C 2.673 179.541 176.870 -0.003 0.000 1.086 32 L CA 1.189 56.026 54.840 -0.005 0.000 0.760 32 L CB -0.475 41.588 42.059 0.007 0.000 0.910 32 L HN 0.294 nan 8.230 nan 0.000 0.437 33 Q N -0.508 119.290 119.800 -0.002 0.000 2.369 33 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 33 Q C 2.069 178.066 176.000 -0.005 0.000 0.963 33 Q CA 0.856 56.658 55.803 -0.001 0.000 0.894 33 Q CB 0.331 29.070 28.738 0.001 0.000 0.965 33 Q HN 0.489 nan 8.270 nan 0.000 0.475 34 Q N -0.623 119.172 119.800 -0.009 0.000 2.084 34 Q HA -0.018 4.322 4.340 -0.000 0.000 0.194 34 Q C 2.094 178.088 176.000 -0.011 0.000 0.969 34 Q CA 1.618 57.415 55.803 -0.011 0.000 0.829 34 Q CB -0.478 28.251 28.738 -0.015 0.000 0.904 34 Q HN 0.291 nan 8.270 nan 0.000 0.464 35 T N 1.929 116.475 114.554 -0.013 0.000 2.737 35 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 35 T C 1.827 176.522 174.700 -0.008 0.000 1.040 35 T CA 1.873 63.965 62.100 -0.012 0.000 1.142 35 T CB -0.105 68.755 68.868 -0.015 0.000 0.861 35 T HN 0.183 nan 8.240 nan 0.000 0.456 36 Q N 0.867 120.663 119.800 -0.006 0.000 2.167 36 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 36 Q C 2.231 178.229 176.000 -0.003 0.000 0.970 36 Q CA 1.457 57.258 55.803 -0.004 0.000 0.855 36 Q CB -0.529 28.208 28.738 -0.002 0.000 0.911 36 Q HN 0.499 nan 8.270 nan 0.000 0.438 37 A N 0.001 122.819 122.820 -0.004 0.000 1.877 37 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 37 A C 2.051 179.632 177.584 -0.004 0.000 1.186 37 A CA 1.632 53.667 52.037 -0.004 0.000 0.620 37 A CB -0.720 18.277 19.000 -0.004 0.000 0.822 37 A HN 0.482 nan 8.150 nan 0.000 0.443 38 Q N -0.539 119.258 119.800 -0.005 0.000 2.014 38 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 38 Q C 2.153 178.151 176.000 -0.004 0.000 0.993 38 Q CA 2.331 58.130 55.803 -0.005 0.000 0.850 38 Q CB -0.615 28.119 28.738 -0.007 0.000 0.916 38 Q HN 0.406 nan 8.270 nan 0.000 0.417 39 V N 1.308 121.219 119.914 -0.004 0.000 2.231 39 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 39 V C 1.643 177.735 176.094 -0.003 0.000 1.054 39 V CA 2.238 64.536 62.300 -0.004 0.000 1.015 39 V CB -0.719 31.102 31.823 -0.003 0.000 0.638 39 V HN 0.470 nan 8.190 nan 0.000 0.444 40 D N -0.573 119.826 120.400 -0.002 0.000 2.149 40 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 40 D C 2.140 178.439 176.300 -0.002 0.000 1.001 40 D CA 1.867 55.866 54.000 -0.002 0.000 0.849 40 D CB -0.279 40.520 40.800 -0.002 0.000 0.939 40 D HN 0.681 nan 8.370 nan 0.000 0.449 41 E N 0.432 120.630 120.200 -0.003 0.000 2.051 41 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 41 E C 2.083 178.681 176.600 -0.003 0.000 0.991 41 E CA 0.861 57.259 56.400 -0.003 0.000 0.799 41 E CB 0.169 29.867 29.700 -0.003 0.000 0.748 41 E HN 0.055 nan 8.360 nan 0.000 0.449 42 V N 0.754 120.666 119.914 -0.003 0.000 2.515 42 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 42 V C 2.389 178.482 176.094 -0.002 0.000 1.058 42 V CA 1.206 63.504 62.300 -0.003 0.000 1.064 42 V CB -0.065 31.756 31.823 -0.003 0.000 0.675 42 V HN 0.203 nan 8.190 nan 0.000 0.461 43 V N 0.047 119.960 119.914 -0.002 0.000 2.453 43 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 43 V C 2.216 178.309 176.094 -0.002 0.000 1.048 43 V CA 1.852 64.151 62.300 -0.002 0.000 1.049 43 V CB -0.642 31.180 31.823 -0.002 0.000 0.672 43 V HN 0.502 nan 8.190 nan 0.000 0.457 44 D N 0.155 120.554 120.400 -0.002 0.000 2.178 44 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 44 D C 2.027 178.326 176.300 -0.002 0.000 0.980 44 D CA 1.189 55.188 54.000 -0.002 0.000 0.842 44 D CB -0.129 40.670 40.800 -0.002 0.000 0.948 44 D HN 0.389 nan 8.370 nan 0.000 0.472 45 I N 0.257 120.826 120.570 -0.002 0.000 2.163 45 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 45 I C 2.146 178.261 176.117 -0.002 0.000 1.081 45 I CA 0.749 62.048 61.300 -0.002 0.000 1.353 45 I CB -0.080 37.918 38.000 -0.002 0.000 1.054 45 I HN -0.028 nan 8.210 nan 0.000 0.407 46 M N -0.010 119.589 119.600 -0.002 0.000 2.279 46 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 46 M C 2.259 178.558 176.300 -0.002 0.000 1.062 46 M CA 1.478 56.777 55.300 -0.002 0.000 1.099 46 M CB -1.309 31.290 32.600 -0.002 0.000 1.394 46 M HN 0.205 nan 8.290 nan 0.000 0.426 47 R N -0.435 120.064 120.500 -0.002 0.000 2.083 47 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 47 R C 2.318 178.617 176.300 -0.002 0.000 1.137 47 R CA 1.322 57.421 56.100 -0.002 0.000 0.951 47 R CB -0.665 29.634 30.300 -0.001 0.000 0.851 47 R HN 0.208 nan 8.270 nan 0.000 0.434 48 V N 1.882 121.795 119.914 -0.002 0.000 2.343 48 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 48 V C 1.636 177.729 176.094 -0.002 0.000 1.051 48 V CA 1.801 64.100 62.300 -0.002 0.000 1.036 48 V CB -0.520 31.302 31.823 -0.002 0.000 0.654 48 V HN 0.339 nan 8.190 nan 0.000 0.451 49 N N -0.065 118.634 118.700 -0.002 0.000 2.289 49 N HA -0.111 4.628 4.740 -0.000 0.000 0.184 49 N C 1.520 177.029 175.510 -0.002 0.000 1.016 49 N CA 1.117 54.166 53.050 -0.002 0.000 0.872 49 N CB -0.298 38.188 38.487 -0.002 0.000 0.973 49 N HN 0.380 nan 8.380 nan 0.000 0.433 50 V N 0.711 120.624 119.914 -0.002 0.000 2.788 50 V HA -0.081 4.039 4.120 -0.000 0.000 0.251 50 V C 1.297 177.390 176.094 -0.002 0.000 1.068 50 V CA 1.155 63.454 62.300 -0.002 0.000 1.090 50 V CB -0.274 31.548 31.823 -0.002 0.000 0.710 50 V HN 0.139 nan 8.190 nan 0.000 0.467 51 D N 0.425 120.824 120.400 -0.002 0.000 2.183 51 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 51 D C 2.189 178.488 176.300 -0.002 0.000 0.969 51 D CA 1.000 54.999 54.000 -0.002 0.000 0.842 51 D CB -0.044 40.755 40.800 -0.002 0.000 0.957 51 D HN 0.413 nan 8.370 nan 0.000 0.484 52 K N 0.075 120.474 120.400 -0.002 0.000 2.116 52 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 52 K C 2.065 178.664 176.600 -0.002 0.000 1.052 52 K CA 0.278 56.564 56.287 -0.002 0.000 0.952 52 K CB 0.147 32.646 32.500 -0.002 0.000 0.729 52 K HN -0.056 nan 8.250 nan 0.000 0.446 53 V N 1.733 121.646 119.914 -0.002 0.000 2.453 53 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 53 V C 2.061 178.154 176.094 -0.002 0.000 1.048 53 V CA 1.144 63.443 62.300 -0.002 0.000 1.049 53 V CB -0.216 31.606 31.823 -0.002 0.000 0.672 53 V HN 0.337 nan 8.190 nan 0.000 0.457 54 L N -0.062 121.159 121.223 -0.002 0.000 2.131 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 54 L C 2.402 179.271 176.870 -0.002 0.000 1.092 54 L CA 1.949 56.788 54.840 -0.002 0.000 0.759 54 L CB -0.847 41.211 42.059 -0.002 0.000 0.903 54 L HN 0.472 nan 8.230 nan 0.000 0.435 55 E N -0.853 119.345 120.200 -0.002 0.000 2.112 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 55 E C 2.105 178.703 176.600 -0.003 0.000 0.979 55 E CA 0.296 56.694 56.400 -0.003 0.000 0.814 55 E CB 0.057 29.756 29.700 -0.003 0.000 0.762 55 E HN 0.337 nan 8.360 nan 0.000 0.460 56 R N 0.964 121.463 120.500 -0.003 0.000 2.193 56 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 56 R C 1.763 178.062 176.300 -0.003 0.000 1.110 56 R CA 1.050 57.148 56.100 -0.003 0.000 0.988 56 R CB 0.084 30.382 30.300 -0.003 0.000 0.871 56 R HN 0.087 nan 8.270 nan 0.000 0.458 57 D N 0.186 120.585 120.400 -0.003 0.000 2.137 57 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 57 D C 1.565 177.863 176.300 -0.003 0.000 0.970 57 D CA 1.203 55.201 54.000 -0.002 0.000 0.837 57 D CB 0.235 41.033 40.800 -0.002 0.000 0.981 57 D HN 0.319 nan 8.370 nan 0.000 0.475 58 Q N 0.035 119.833 119.800 -0.003 0.000 2.020 58 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 58 Q C 2.211 178.209 176.000 -0.003 0.000 0.974 58 Q CA 0.802 56.603 55.803 -0.003 0.000 0.829 58 Q CB 0.074 28.811 28.738 -0.003 0.000 0.894 58 Q HN 0.086 nan 8.270 nan 0.000 0.433 59 K N 0.658 121.056 120.400 -0.003 0.000 2.113 59 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 59 K C 2.014 178.612 176.600 -0.004 0.000 1.047 59 K CA 0.940 57.225 56.287 -0.004 0.000 0.928 59 K CB -0.328 32.170 32.500 -0.004 0.000 0.716 59 K HN 0.153 nan 8.250 nan 0.000 0.446 60 L N 0.791 122.011 121.223 -0.004 0.000 2.162 60 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 60 L C 2.461 179.329 176.870 -0.003 0.000 1.086 60 L CA 1.175 56.013 54.840 -0.004 0.000 0.778 60 L CB -0.376 41.681 42.059 -0.003 0.000 0.928 60 L HN 0.038 nan 8.230 nan 0.000 0.446 61 S N -1.013 114.685 115.700 -0.003 0.000 2.428 61 S HA -0.203 4.266 4.470 -0.000 0.000 0.230 61 S C 1.980 176.578 174.600 -0.003 0.000 1.014 61 S CA 1.323 59.521 58.200 -0.003 0.000 0.957 61 S CB -0.188 63.010 63.200 -0.002 0.000 0.784 61 S HN 0.582 nan 8.310 nan 0.000 0.499 62 E N -0.133 120.065 120.200 -0.004 0.000 2.152 62 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 62 E C 1.905 178.502 176.600 -0.005 0.000 0.983 62 E CA 0.738 57.135 56.400 -0.004 0.000 0.818 62 E CB -0.117 29.581 29.700 -0.004 0.000 0.758 62 E HN 0.457 nan 8.360 nan 0.000 0.467 63 L N 1.068 122.288 121.223 -0.005 0.000 2.313 63 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 63 L C 1.686 178.553 176.870 -0.005 0.000 1.119 63 L CA 1.527 56.364 54.840 -0.005 0.000 0.809 63 L CB -0.030 42.026 42.059 -0.006 0.000 0.933 63 L HN 0.091 nan 8.230 nan 0.000 0.449 64 D N -0.869 119.529 120.400 -0.004 0.000 2.219 64 D HA -0.187 4.453 4.640 -0.000 0.000 0.205 64 D C 1.497 177.795 176.300 -0.003 0.000 0.970 64 D CA 1.125 55.123 54.000 -0.003 0.000 0.851 64 D CB 0.133 40.931 40.800 -0.003 0.000 0.943 64 D HN 0.356 nan 8.370 nan 0.000 0.488 65 D N -0.389 120.009 120.400 -0.003 0.000 2.120 65 D HA -0.011 4.628 4.640 -0.000 0.000 0.202 65 D C 2.070 178.367 176.300 -0.004 0.000 0.972 65 D CA 0.631 54.629 54.000 -0.003 0.000 0.837 65 D CB -0.167 40.631 40.800 -0.003 0.000 0.989 65 D HN 0.261 nan 8.370 nan 0.000 0.469 66 R N 0.659 121.156 120.500 -0.005 0.000 2.235 66 R HA 0.128 4.468 4.340 -0.000 0.000 0.213 66 R C 2.010 178.306 176.300 -0.007 0.000 1.059 66 R CA 0.761 56.856 56.100 -0.007 0.000 0.997 66 R CB -0.041 30.254 30.300 -0.009 0.000 0.884 66 R HN 0.070 nan 8.270 nan 0.000 0.462 67 A N 1.159 123.976 122.820 -0.006 0.000 1.929 67 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 67 A C 1.749 179.331 177.584 -0.003 0.000 1.176 67 A CA 1.446 53.480 52.037 -0.005 0.000 0.628 67 A CB -0.160 18.838 19.000 -0.004 0.000 0.816 67 A HN 0.117 nan 8.150 nan 0.000 0.444 68 D N -0.157 120.242 120.400 -0.002 0.000 2.183 68 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 68 D C 1.673 177.973 176.300 0.000 0.000 0.962 68 D CA 1.125 55.124 54.000 -0.000 0.000 0.849 68 D CB -0.124 40.676 40.800 -0.000 0.000 0.978 68 D HN 0.277 nan 8.370 nan 0.000 0.488 69 A N -0.302 122.517 122.820 -0.002 0.000 2.291 69 A HA 0.162 4.482 4.320 -0.000 0.000 0.220 69 A C 1.488 179.070 177.584 -0.003 0.000 1.262 69 A CA 0.233 52.269 52.037 -0.002 0.000 0.867 69 A CB -0.198 18.800 19.000 -0.003 0.000 0.888 69 A HN 0.295 nan 8.150 nan 0.000 0.487 70 L N -1.673 119.548 121.223 -0.003 0.000 2.713 70 L HA 0.122 4.462 4.340 -0.000 0.000 0.223 70 L C 2.243 179.115 176.870 0.002 0.000 1.040 70 L CA 1.590 56.426 54.840 -0.006 0.000 0.894 70 L CB -0.282 41.770 42.059 -0.012 0.000 1.361 70 L HN 0.463 nan 8.230 nan 0.000 0.490 71 Q N 0.016 119.818 119.800 0.004 0.000 2.291 71 Q HA -0.016 4.324 4.340 -0.000 0.000 0.206 71 Q C 1.772 177.782 176.000 0.017 0.000 0.976 71 Q CA 1.917 57.726 55.803 0.010 0.000 0.875 71 Q CB -0.702 28.040 28.738 0.007 0.000 0.927 71 Q HN 0.389 nan 8.270 nan 0.000 0.450 72 A N 1.123 123.951 122.820 0.014 0.000 1.854 72 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 72 A C 2.418 180.020 177.584 0.029 0.000 1.192 72 A CA 1.152 53.200 52.037 0.018 0.000 0.611 72 A CB -1.358 17.650 19.000 0.012 0.000 0.832 72 A HN 0.536 nan 8.150 nan 0.000 0.442 73 G N -0.830 107.986 108.800 0.027 0.000 2.471 73 G HA2 0.119 4.079 3.960 -0.000 0.000 0.219 73 G HA3 0.119 4.079 3.960 -0.000 0.000 0.219 73 G C 1.494 176.437 174.900 0.073 0.000 1.125 73 G CA 1.227 46.351 45.100 0.040 0.000 0.775 73 G HN 0.751 nan 8.290 nan 0.000 0.548 74 A N 0.207 123.063 122.820 0.060 0.000 1.975 74 A HA 0.207 4.527 4.320 -0.000 0.000 0.215 74 A C 2.471 180.126 177.584 0.119 0.000 1.170 74 A CA 1.754 53.851 52.037 0.099 0.000 0.656 74 A CB -0.382 18.651 19.000 0.054 0.000 0.821 74 A HN 0.330 nan 8.150 nan 0.000 0.449 75 S N -1.047 114.695 115.700 0.070 0.000 2.461 75 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 75 S C 2.046 176.674 174.600 0.046 0.000 1.005 75 S CA 1.280 59.508 58.200 0.047 0.000 0.942 75 S CB -0.221 62.995 63.200 0.026 0.000 0.776 75 S HN 0.699 nan 8.310 nan 0.000 0.514 76 Q N -0.504 119.338 119.800 0.070 0.000 2.061 76 Q HA -0.023 4.317 4.340 -0.000 0.000 0.195 76 Q C 1.824 177.877 176.000 0.090 0.000 0.967 76 Q CA 1.217 57.059 55.803 0.065 0.000 0.829 76 Q CB -0.365 28.414 28.738 0.067 0.000 0.900 76 Q HN 0.631 nan 8.270 nan 0.000 0.450 77 F N 1.678 121.622 119.950 -0.010 0.000 2.333 77 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 77 F C 2.078 177.869 175.800 -0.015 0.000 1.083 77 F CA 1.155 59.148 58.000 -0.012 0.000 1.395 77 F CB 0.063 39.056 39.000 -0.011 0.000 1.056 77 F HN 0.170 nan 8.300 nan 0.000 0.529 78 E N 0.347 120.563 120.200 0.025 0.000 2.012 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 78 E C 2.137 178.642 176.600 -0.157 0.000 1.007 78 E CA 2.259 58.617 56.400 -0.070 0.000 0.816 78 E CB -0.666 29.036 29.700 0.004 0.000 0.762 78 E HN 0.372 nan 8.360 nan 0.000 0.451 79 T N 0.649 115.145 114.554 -0.097 0.000 2.759 79 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 79 T C 2.041 176.660 174.700 -0.136 0.000 1.042 79 T CA 1.454 63.495 62.100 -0.098 0.000 1.140 79 T CB -0.233 68.602 68.868 -0.055 0.000 0.864 79 T HN 0.049 nan 8.240 nan 0.000 0.455 80 S N 0.962 116.562 115.700 -0.167 0.000 2.474 80 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 80 S C 2.355 176.788 174.600 -0.278 0.000 0.997 80 S CA 0.656 58.748 58.200 -0.181 0.000 0.949 80 S CB -0.254 62.865 63.200 -0.136 0.000 0.766 80 S HN 0.604 nan 8.310 nan 0.000 0.517 81 A N 1.184 123.758 122.820 -0.409 0.000 1.943 81 A HA 0.488 4.808 4.320 -0.000 0.000 0.213 81 A C 2.255 179.706 177.584 -0.221 0.000 1.181 81 A CA 0.928 52.725 52.037 -0.401 0.000 0.653 81 A CB -0.787 17.876 19.000 -0.562 0.000 0.833 81 A HN 0.458 nan 8.150 nan 0.000 0.451 82 A N 0.225 122.933 122.820 -0.186 0.000 2.015 82 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 82 A C 2.051 179.566 177.584 -0.115 0.000 1.163 82 A CA 1.652 53.608 52.037 -0.135 0.000 0.646 82 A CB -0.325 18.602 19.000 -0.122 0.000 0.806 82 A HN 0.518 nan 8.150 nan 0.000 0.448 83 K N -0.218 120.116 120.400 -0.110 0.000 2.031 83 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 83 K C 1.759 178.342 176.600 -0.028 0.000 1.049 83 K CA 1.220 57.459 56.287 -0.080 0.000 0.939 83 K CB -0.376 32.083 32.500 -0.068 0.000 0.717 83 K HN 0.449 nan 8.250 nan 0.000 0.438 84 L N 1.388 122.595 121.223 -0.026 0.000 2.191 84 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 84 L C 2.612 179.529 176.870 0.078 0.000 1.103 84 L CA 1.209 56.073 54.840 0.040 0.000 0.769 84 L CB -0.524 41.501 42.059 -0.057 0.000 0.908 84 L HN 0.253 nan 8.230 nan 0.000 0.438 85 K N 0.259 120.662 120.400 0.005 0.000 1.984 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 85 K C 2.417 179.086 176.600 0.116 0.000 1.046 85 K CA 0.852 57.159 56.287 0.033 0.000 0.934 85 K CB 0.066 32.541 32.500 -0.041 0.000 0.717 85 K HN 0.071 nan 8.250 nan 0.000 0.438 86 R N 1.307 121.823 120.500 0.027 0.000 2.091 86 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 86 R C 2.306 178.664 176.300 0.097 0.000 1.136 86 R CA 1.627 57.736 56.100 0.015 0.000 0.959 86 R CB -0.497 29.684 30.300 -0.198 0.000 0.856 86 R HN 0.373 nan 8.270 nan 0.000 0.437 87 K N -0.164 120.302 120.400 0.110 0.000 2.113 87 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 87 K C 1.482 178.210 176.600 0.212 0.000 1.047 87 K CA 1.639 58.032 56.287 0.176 0.000 0.928 87 K CB -0.144 32.477 32.500 0.201 0.000 0.716 87 K HN 0.233 nan 8.250 nan 0.000 0.446 88 Y N -1.813 118.575 120.300 0.145 0.000 2.510 88 Y HA -0.005 4.545 4.550 -0.000 0.000 0.273 88 Y C 1.844 177.863 175.900 0.198 0.000 1.119 88 Y CA -0.044 58.141 58.100 0.142 0.000 1.286 88 Y CB 0.078 38.596 38.460 0.098 0.000 1.061 88 Y HN 0.269 nan 8.280 nan 0.000 0.542 89 W N -0.184 121.237 121.300 0.201 0.000 2.407 89 W HA -0.164 4.496 4.660 -0.000 0.000 0.305 89 W C 1.483 178.145 176.519 0.238 0.000 1.196 89 W CA 1.152 58.596 57.345 0.164 0.000 1.311 89 W CB -0.635 28.888 29.460 0.104 0.000 1.135 89 W HN 0.096 nan 8.180 nan 0.000 0.514 90 W N 1.349 122.613 121.300 -0.059 0.000 2.333 90 W HA -0.203 4.457 4.660 -0.000 0.000 0.316 90 W C 2.584 178.949 176.519 -0.258 0.000 1.215 90 W CA 2.351 59.535 57.345 -0.268 0.000 1.278 90 W CB -1.405 28.021 29.460 -0.058 0.000 1.154 90 W HN -0.126 nan 8.180 nan 0.000 0.486 91 K N 0.316 120.749 120.400 0.055 0.000 2.113 91 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 91 K C 1.870 178.409 176.600 -0.103 0.000 1.047 91 K CA 1.978 58.210 56.287 -0.093 0.000 0.928 91 K CB -0.611 31.747 32.500 -0.236 0.000 0.716 91 K HN 0.087 nan 8.250 nan 0.000 0.446 92 N N -0.321 118.337 118.700 -0.071 0.000 2.142 92 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 92 N C 1.537 176.951 175.510 -0.161 0.000 1.023 92 N CA 0.981 53.987 53.050 -0.074 0.000 0.852 92 N CB -0.204 38.281 38.487 -0.004 0.000 0.998 92 N HN 0.140 nan 8.380 nan 0.000 0.424 93 L N 1.351 122.392 121.223 -0.305 0.000 1.989 93 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 93 L C 1.945 178.669 176.870 -0.243 0.000 1.071 93 L CA 1.819 56.446 54.840 -0.354 0.000 0.749 93 L CB -0.727 40.983 42.059 -0.583 0.000 0.890 93 L HN 0.148 nan 8.230 nan 0.000 0.431 94 K N -1.490 118.761 120.400 -0.248 0.000 2.127 94 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 94 K C 1.967 178.485 176.600 -0.138 0.000 1.047 94 K CA 1.765 57.932 56.287 -0.200 0.000 0.927 94 K CB -0.295 32.082 32.500 -0.205 0.000 0.716 94 K HN 0.276 nan 8.250 nan 0.000 0.450 95 M N 0.314 119.844 119.600 -0.117 0.000 2.086 95 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 95 M C 2.300 178.559 176.300 -0.069 0.000 1.067 95 M CA 1.592 56.844 55.300 -0.080 0.000 1.116 95 M CB -0.909 31.655 32.600 -0.060 0.000 1.348 95 M HN 0.306 nan 8.290 nan 0.000 0.407 96 M N 0.061 119.616 119.600 -0.076 0.000 2.117 96 M HA -0.184 4.295 4.480 -0.000 0.000 0.262 96 M C 2.069 178.334 176.300 -0.059 0.000 1.065 96 M CA 1.604 56.869 55.300 -0.058 0.000 1.114 96 M CB -0.154 32.413 32.600 -0.056 0.000 1.361 96 M HN 0.143 nan 8.290 nan 0.000 0.408 97 I N 0.675 121.198 120.570 -0.080 0.000 2.076 97 I HA -0.375 3.795 4.170 -0.000 0.000 0.237 97 I C 2.355 178.435 176.117 -0.062 0.000 1.059 97 I CA 1.630 62.886 61.300 -0.075 0.000 1.317 97 I CB -0.516 37.424 38.000 -0.100 0.000 1.037 97 I HN 0.333 nan 8.210 nan 0.000 0.398 98 I N 0.220 120.749 120.570 -0.068 0.000 2.194 98 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 98 I C 2.575 178.668 176.117 -0.041 0.000 1.093 98 I CA 1.320 62.587 61.300 -0.055 0.000 1.355 98 I CB -0.378 37.587 38.000 -0.060 0.000 1.046 98 I HN 0.284 nan 8.210 nan 0.000 0.413 99 L N 1.183 122.382 121.223 -0.040 0.000 2.046 99 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 99 L C 2.403 179.258 176.870 -0.025 0.000 1.077 99 L CA 2.097 56.920 54.840 -0.029 0.000 0.747 99 L CB -1.081 40.962 42.059 -0.027 0.000 0.896 99 L HN 0.185 nan 8.230 nan 0.000 0.432 100 G N -0.654 108.128 108.800 -0.029 0.000 2.514 100 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 100 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 100 G C 1.575 176.463 174.900 -0.021 0.000 1.198 100 G CA 1.990 47.076 45.100 -0.024 0.000 0.780 100 G HN 0.435 nan 8.290 nan 0.000 0.565 101 V N 0.178 120.077 119.914 -0.025 0.000 2.255 101 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 101 V C 2.661 178.746 176.094 -0.014 0.000 1.051 101 V CA 1.824 64.112 62.300 -0.020 0.000 1.018 101 V CB -0.859 30.949 31.823 -0.025 0.000 0.641 101 V HN 0.355 nan 8.190 nan 0.000 0.445 102 I N -0.426 120.134 120.570 -0.017 0.000 2.454 102 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 102 I C 2.256 178.368 176.117 -0.008 0.000 1.156 102 I CA 1.907 63.200 61.300 -0.012 0.000 1.433 102 I CB -0.113 37.878 38.000 -0.016 0.000 1.082 102 I HN 0.459 nan 8.210 nan 0.000 0.432 103 C N 0.407 119.701 119.300 -0.010 0.000 2.485 103 C HA 0.157 4.617 4.460 -0.000 0.000 0.277 103 C C 2.973 177.961 174.990 -0.003 0.000 1.376 103 C CA 0.553 59.566 59.018 -0.007 0.000 1.759 103 C CB -0.981 26.753 27.740 -0.010 0.000 1.970 103 C HN 0.649 nan 8.230 nan 0.000 0.509 104 A N 0.985 123.803 122.820 -0.003 0.000 1.873 104 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 104 A C 1.992 179.581 177.584 0.010 0.000 1.186 104 A CA 1.347 53.385 52.037 0.001 0.000 0.616 104 A CB -0.543 18.456 19.000 -0.002 0.000 0.823 104 A HN 0.532 nan 8.150 nan 0.000 0.442 105 I N 0.048 120.624 120.570 0.010 0.000 2.069 105 I HA -0.318 3.852 4.170 -0.000 0.000 0.237 105 I C 2.324 178.459 176.117 0.031 0.000 1.053 105 I CA 1.785 63.097 61.300 0.020 0.000 1.311 105 I CB -0.484 37.525 38.000 0.014 0.000 1.030 105 I HN 0.306 nan 8.210 nan 0.000 0.398 106 I N 0.288 120.871 120.570 0.021 0.000 2.300 106 I HA -0.328 3.842 4.170 -0.000 0.000 0.252 106 I C 2.532 178.668 176.117 0.032 0.000 1.119 106 I CA 1.292 62.606 61.300 0.023 0.000 1.384 106 I CB -0.399 37.605 38.000 0.007 0.000 1.062 106 I HN 0.339 nan 8.210 nan 0.000 0.426 107 L N 0.948 122.185 121.223 0.024 0.000 2.023 107 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 107 L C 2.309 179.208 176.870 0.047 0.000 1.073 107 L CA 1.634 56.487 54.840 0.023 0.000 0.745 107 L CB -0.518 41.547 42.059 0.010 0.000 0.900 107 L HN 0.044 nan 8.230 nan 0.000 0.435 108 I N -0.335 120.264 120.570 0.048 0.000 2.074 108 I HA -0.427 3.743 4.170 -0.000 0.000 0.238 108 I C 2.475 178.659 176.117 0.112 0.000 1.037 108 I CA 2.303 63.639 61.300 0.061 0.000 1.301 108 I CB -0.405 37.625 38.000 0.049 0.000 1.016 108 I HN 0.274 nan 8.210 nan 0.000 0.400 109 I N 0.373 121.034 120.570 0.151 0.000 2.087 109 I HA -0.379 3.791 4.170 -0.000 0.000 0.240 109 I C 2.545 178.870 176.117 0.347 0.000 1.054 109 I CA 1.827 63.297 61.300 0.284 0.000 1.311 109 I CB -0.408 37.709 38.000 0.195 0.000 1.024 109 I HN 0.287 nan 8.210 nan 0.000 0.402 110 I N 0.500 121.197 120.570 0.211 0.000 2.657 110 I HA -0.287 3.883 4.170 -0.000 0.000 0.261 110 I C 2.119 178.394 176.117 0.263 0.000 1.212 110 I CA 1.439 62.867 61.300 0.215 0.000 1.453 110 I CB 0.110 38.130 38.000 0.034 0.000 1.092 110 I HN 0.223 nan 8.210 nan 0.000 0.452 111 I N -1.187 119.505 120.570 0.204 0.000 2.556 111 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 111 I C 2.345 178.558 176.117 0.160 0.000 1.105 111 I CA 0.513 61.909 61.300 0.159 0.000 1.436 111 I CB -0.218 37.829 38.000 0.078 0.000 1.139 111 I HN 0.058 nan 8.210 nan 0.000 0.438 112 V N 0.888 120.859 119.914 0.095 0.000 2.407 112 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 112 V C 1.336 177.338 176.094 -0.154 0.000 1.055 112 V CA 1.811 64.058 62.300 -0.088 0.000 1.049 112 V CB -0.532 31.138 31.823 -0.255 0.000 0.662 112 V HN 0.425 nan 8.190 nan 0.000 0.455 113 Y N -0.878 119.467 120.300 0.076 0.000 2.775 113 Y HA 0.411 4.961 4.550 -0.000 0.000 0.349 113 Y C 0.674 176.460 175.900 -0.189 0.000 1.094 113 Y CA -0.053 58.021 58.100 -0.044 0.000 1.467 113 Y CB -0.112 38.315 38.460 -0.055 0.000 1.272 113 Y HN 0.286 nan 8.280 nan 0.000 0.515 114 F N -1.978 118.025 119.950 0.088 0.000 3.043 114 F HA 0.024 4.551 4.527 -0.000 0.000 0.400 114 F C 0.872 176.686 175.800 0.024 0.000 1.022 114 F CA -0.432 57.603 58.000 0.058 0.000 1.005 114 F CB 0.148 39.183 39.000 0.060 0.000 1.338 114 F HN -0.081 nan 8.300 nan 0.000 0.543 115 S N 0.927 116.714 115.700 0.144 0.000 4.120 115 S HA 0.452 4.922 4.470 -0.000 0.000 0.196 115 S C 0.333 174.949 174.600 0.026 0.000 1.447 115 S CA 0.277 58.522 58.200 0.075 0.000 0.939 115 S CB -0.657 62.569 63.200 0.045 0.000 1.496 115 S HN 0.247 nan 8.310 nan 0.000 0.460 116 T N 0.000 114.570 114.554 0.027 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 116 T CB 0.000 68.868 68.868 0.001 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658